Mrv1652305221921042D          

 24 23  0  0  1  0            999 V2000
   -6.6217    8.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    3.1895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    2.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
  9 12  1  4  0  0  0
 10 13  1  4  0  0  0
 14 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  3  0  0  0
 14 17  1  4  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 19 21  1  1  0  0  0
 22 20  2  0  0  0  0
 23 20  1  0  0  0  0
 19 24  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB023402

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](O)(CC=CCC=CCCCC(O)=O)C=CC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h6-7,9-11,13-14,16,19,21H,2-5,8,12,15,17-18H2,1H3,(H,22,23)/t19-/m0/s1

> <INCHI_KEY>
GCZRCCHPLVMMJE-IBGZPJMESA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.4663

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.1582113785995

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11R)-11-hydroxyicosa-5,8,12,14-tetraenoic acid

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
5.356359744

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.72081997446215

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819772002441719

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6087135050897157

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.46949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11R)-11-hydroxyicosa-5,8,12,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023402

> <GENERIC_NAME>
11(R)-HETE

$$$$